6-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 847381
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)c1[nH]c(=O)ccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1cccc(c1)C)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C18H20N4O/c1-12(2)10-16-20-18(15-8-5-9-17(23)19-15)22(21-16)14-7-4-6-13(3)11-14/h4-9,11-12H,10H2,1-3H3,(H,19,23)
• InChIKey: LLRKRVXFTFHQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.33655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3300467
• LogD (pH = 7.4): 3.3295946
• Log P: 3.3300536
• 摩尔折射率: 94.1835 cm^3
• 极化性: 34.855274 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.57
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4